Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−]

Wang, Mengmeng; Li, Wei; Lu, Fangchao; Ding, Xiaobin

doi:10.1007/s00894-020-4303-1

Cited by 11 publications

(10 citation statements)

References 50 publications

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“…In Table S1 (ESI†), the total charge on the N atoms (in the NH 2 -Cdots) is very negative because the electronegativity of the N atoms is greater than that of other atoms (such as C and H). According to a previous study, 71–73 atoms in molecules with a higher electronegativity play an important role in the interactions between two or more molecules for certain applications, such as molecular adsorption interactions, gas sensing, and the processes of catalyst molecules. Therefore, we selected the N atom as the active site for the adsorption of H 2 O 2 molecules.…”

Section: Resultsmentioning

confidence: 99%

Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction

Putro

Maddu

Hardhienata

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction

Putro

Maddu

Hardhienata

et al. 2023

Phys. Chem. Chem. Phys.

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“…Table shows the calculated results for two geometric parameters, the shortest distance of H...X ( D , Å) (the H atoms in A + ) and the shortest bond length of B–X ( R 1 , Å) of MABX 3 . Data from refs , , and are for cluster models and data from refs and − are for periodic models. The results in this work are very close to those in previous studies with difference less than 5% for most cases, indicating that the cluster models and the calculation methods in this work are reliable.…”

Section: Resultsmentioning

confidence: 99%

Novel Prediction Model of Band Gap in Organic–Inorganic Hybrid Perovskites Based on a Simple Cluster Model Database

et al. 2022

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Organic–inorganic hybrid perovskite materials with high photoelectric conversion efficiency are currently the most promising materials in the development of new-generation solar cells. It is quite easy to calculate the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap of a cluster, while it is difficult to calculate the band gap of bulk materials accurately. Therefore, in this work, we constructed a cluster model database with 352 ABX3 structures (A = monovalent cations, B = divalent cations, and X = monovalent anions). Based on the properties of the cluster models, including the HOMO–LUMO gap, the charges on A+, and the distance of H...X (H atoms are in A+), a valid prediction model was proposed for the band gap of bulk materials with the coefficient of determination R 2 = 0.80. Based on this model, we found several new perovskites with suitable band gaps, which may guide the exploitation and development of new materials.

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“…Cell doubling time is critical for cellular therapies, as only a limited number of cells are available initially, and cell expansion is essential after transfection. This expansion process can be one of the most time‐consuming and expensive steps in cell‐based therapy . Therefore, any increase in doubling time is detrimental, and may also indicate significant cell stress, senescence, or exhaustion .…”

Section: Comparisons Of Different Transfection Techniques For Cell Thmentioning

confidence: 99%

Transfection with Nanostructure Electro‐Injection is Minimally Perturbative

Tay

Melosh

2019

Advanced Therapeutics

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Transfection is a critical step for gene editing and cell-based therapies. Nanoscale technologies have shown great promise in providing higher transfection efficiency and lower cell perturbation than conventional viral, biochemical, and electroporation techniques due to their small size and localized effects. Although this has significant implications for using cells post-transfection, it has not been thoroughly studied. Here, the nano-electro-injection (NEI) platform is developed, which makes use of localized electric fields to transiently open pores on cell membranes followed by electrophoretic delivery of DNA into cells. NEI provides twofold higher net transfection efficiency than biochemicals and electroporation in Jurkat cells. Analysis of cell doubling time, intracellular calcium levels, and messenger ribonucleic acids (mRNA) expression changes after these gene delivery methods reveals that viruses and electroporation adversely affected cell behavior. Cell doubling times increase by more than 40% using virus and electroporation methods indicative of higher levels of cell stress, unlike NEI which only minimally affects cell division. Finally, electroporation, but not NEI, greatly alters the expression of immune-associated genes related to immune cell activation and trafficking. These results highlight that nanoscale delivery tools can have significant advantages from a cell health perspective for cell-based research and therapeutic applications.

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Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−]

Cited by 11 publications

References 50 publications

Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction

Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction

Novel Prediction Model of Band Gap in Organic–Inorganic Hybrid Perovskites Based on a Simple Cluster Model Database

Transfection with Nanostructure Electro‐Injection is Minimally Perturbative

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Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−]

Cited by 11 publications

References 50 publications

Revealing the incorporation of an NH2group into the edge of carbon dots for H2O2sensingviathe C–N⋯H hydrogen bond interaction

Revealing the incorporation of an NH2group into the edge of carbon dots for H2O2sensingviathe C–N⋯H hydrogen bond interaction

Novel Prediction Model of Band Gap in Organic–Inorganic Hybrid Perovskites Based on a Simple Cluster Model Database

Transfection with Nanostructure Electro‐Injection is Minimally Perturbative

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Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction

Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction